Fe.inp

&FORCE_EVAL
  METHOD SIRIUS
  &PW_DFT
    &CONTROL
      CYCLIC_BLOCK_SIZE 16
      PROCESSING_UNIT cpu
      STD_EVP_SOLVER_TYPE lapack
      GEN_EVP_SOLVER_TYPE lapack
      VERBOSITY 1
      REDUCE_GVEC true
    &END CONTROL
    &PARAMETERS
      ELECTRONIC_STRUCTURE_METHOD pseudopotential
      SMEARING_WIDTH 0.02
      USE_SYMMETRY true
      NUM_MAG_DIMS 1
      GK_CUTOFF 6.0
      PW_CUTOFF 25.00
      ENERGY_TOL 1e-8
      NUM_DFT_ITER 100
      NGRIDK 2 2 2
    &END PARAMETERS
    &ITERATIVE_SOLVER
      ENERGY_TOLERANCE 1e-2
      RESIDUAL_TOLERANCE 1e-6
      NUM_STEPS 20
      SUBSPACE_SIZE 4
      TYPE davidson
      CONVERGE_BY_ENERGY 1
    &END ITERATIVE_SOLVER
    &MIXER
      BETA 0.7
      TYPE broyden1
      MAX_HISTORY 8
    &END MIXER
  &END PW_DFT
  &DFT
     &XC
      &XC_FUNCTIONAL
        &LIBXC
          FUNCTIONAL XC_LDA_X
        &END LIBXC
        &LIBXC
          FUNCTIONAL XC_LDA_C_PZ
        &END LIBXC
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [bohr] 5.5415878223 5.5415878223 5.5415878223
    &END CELL
    &COORD
      SCALED
      Fe 0.0  0.0  0.0
      Fe 0.5  0.5  0.5
    &END COORD
    &KIND Fe
      POTENTIAL UPF Fe.pbe-spn-rrkjus_psl.0.2.1.UPF.json
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT Fe
  PRINT_LEVEL MEDIUM
&END GLOBAL